GENERAL INFO

Title: Se_4_P_1_4_F_1_P_1_4_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488196
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6FSe
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
Se1 F2 1.713176
Se1 C3 1.854920
Se1 H9 1.467830
C3 C8 1.398955
C3 C4 1.399318
C4 C5 1.379497
C4 H10 1.082667
C5 C6 1.392917
C5 H11 1.080927
C6 C7 1.388690
C6 H12 1.081629
C7 C8 1.382525
C7 H13 1.080688
C8 H14 1.083564

Total SCF energy

Value Units
Total Energy -2731.74000043 Eh
Nuclear Repulsion 592.01454264 Eh
Electronic Energy -3323.75454307 Eh
One Electron Energy -4953.89922212 Eh
Two Electron Energy 1630.14467905 Eh
Potential Energy -5461.02537378 Eh
Kinetic Energy 2729.28537336 Eh
Virial Ratio 2.00089937
MP2 Energy -2732.63203696 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -25.28412 24.74993 -0.53419
y 0.73695 -0.93708 -0.20013
z 1.73868 -0.83802 0.90066
μ [Debye] 2.70984

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2731.74000043 Eh
Dispersion correction -0.01183741 Eh
Final Single Point Energy -2732.64387437 Eh
Nuclear Repulsion 592.01454264 Eh
MP2 Energy -2732.63203696 Eh

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